ENAMINE-ZINC03314650

MMsINC code: MMs01366108

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc1
• InChI: InChI=1/C19H19N3O5S/c20-28(25,26)15-8-6-14(7-9-15)22-18(23)12-27-19(24)10-5-13-11-21-17-4-2-1-3-16(13)17/h1-4,6-9,11,21H,5,10,12H2,(H,22,23)(H2,20,25,26)

Potential Energy
Epot(MMFF94)=47.8801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.443 g/mol
• logS: -4.22294
• SlogP: 1.92977
• Reactive groups: 1

Topological Properties

• Globularity: 0.0453199
• Sterimol/B1: 2.38704
• Sterimol/B2: 2.55612
• Sterimol/B3: 5.43351
• Sterimol/B4: 6.16999
• Sterimol/L: 21.7712

Surface and Volume Properties

• Accessible surface: 687.684
• Positive charged surface: 386.18
• Negative charged surface: 296.534
• Volume: 353.375
• Hydrophobic surface: 418.754
• Hydrophilic surface: 268.93

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1